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- From: Timothy Mason <millionsofbillions@gmail.com>
- To: forum@abinit.org
- Subject: [abinit-forum] D/DK pertubation non-scf convergence
- Date: Tue, 17 Mar 2009 10:56:03 -0500
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Dear all,
I'm trying to do phonon calculations as was done in the second response function tutorial.
My calculation seems to get bogged down in the D/DK non-scf calculation. tolwfrs is set to 1.0d-22 and the band residuals in the log file seem to be compliant with this except for the upper 2 bands....but I thought nbdbuffer should be automatically set to 2 and take care of this.
so why does the calculation not declare convergence? I've posting the input file and the band residuals. am I looking at the right this to determine if convergence should be reached? thankyou.
ndtset 10
########### data set 1 ground state calculation########
getwfk1 0 # cancel default
kptopt1 1 # automatic generation of K points
nqpt1 0 # turn off phonons for GS calculation
rfphon1 0
tolvrs1 1.0d-18 # rigid SCF stopping criterion for ground state
iscf1 7 #scf algorithm for ground state, may set to common
#### qvectors for all datasets
nqpt 1 # one qpt for each data set
qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt4 2.50000000E-01 0.00000000E+00 0.00000000E+00
qpt5 5.00000000E-01 0.00000000E+00 0.00000000E+00
qpt6 2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt7 5.00000000E-01 2.50000000E-01 0.00000000E+00
qpt8 -2.50000000E-01 2.50000000E-01 0.00000000E+00
qpt9 5.00000000E-01 5.00000000E-01 0.00000000E+00
qpt10 -2.50000000E-01 5.00000000E-01 2.50000000E-01
####### data set 2 : calculation of d/dk wave function ######
iscf2 -3
kptopt2 2
rfphon2 0
rfelfd2 2
tolvrs2 0.0
tolwfr2 1.0d-22
nband 22
##### data set 3: Reponse function calcultation of Q=0 phonons and electric field part #####
getddk3 2
kptopt3 2
rfelfd3 3
## Finite-wave-vector phonon calculations (default for all datasets) ####
getwfk 1
kptopt 3
rfphon 1
rfatpol 1 24
rfdir 1 1 1
tolvrs 1.0d-8
#################################
# common input variables
chkprim 0 ### to allow for non primitive vectors
acell 3*1 angstrom
rprim
4.98295731 0.00000000 0.00000000
0.00000000 4.98295731 0.00000000
0.00000000 0.00000000 11.08035583
xred
0.264543360000 0.607298320000 0.044088580000
0.142701680000 0.514543360000 0.294088580000
0.735456640000 0.892701680000 0.044088580000
0.857298320000 0.985456640000 0.294088580000
0.735456640000 0.392701680000 0.955911420000
0.857298320000 0.485456640000 0.705911420000
0.264543360000 0.107298320000 0.955911420000
0.142701680000 0.014543360000 0.705911420000
0.764543360000 0.107298320000 0.544088580000
0.642701680000 0.014543360000 0.794088580000
0.235456640000 0.392701680000 0.544088580000
0.357298320000 0.485456640000 0.794088580000
0.235456640000 0.892701680000 0.455911420000
0.357298320000 0.985456640000 0.205911420000
0.764543360000 0.607298320000 0.455911420000
0.642701680000 0.514543360000 0.205911420000
0.000000000000 0.250000000000 0.125000000000
0.500000000000 0.250000000000 0.375000000000
0.000000000000 0.750000000000 0.875000000000
0.500000000000 0.750000000000 0.625000000000
0.000000000000 0.250000000000 0.625000000000
0.500000000000 0.250000000000 0.875000000000
0.000000000000 0.750000000000 0.375000000000
0.500000000000 0.750000000000 0.125000000000
ntypat 3
znucl 1 11 13
natom 24
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3
#Definition of planewaves and kpoints
ecut 20
ngkpt 4 4 4
nshiftk 4
shiftk 0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5
#Definition of scf procedure
nstep 200
#optimization parameters
#occupation number
occopt 1
Non-SCF iterations; k pt # 1 k= -0.12500 -0.25000 0.00000 band residuals:
27671 1.90E-23 9.76E-23 4.38E-23 9.80E-23 2.09E-23 3.57E-23 9.86E-23 1.86E-23
27672 6.66E-23 5.10E-23 3.02E-23 7.25E-23 2.68E-23 1.45E-23 6.27E-23 2.19E-23
27673 5.13E-23 2.71E-23 5.74E-23 5.11E-23 3.49E-23 5.44E-23
27674
27675 Non-SCF iterations; k pt # 2 k= -0.25000 -0.12500 0.00000 band residuals:
27676 3.88E-23 5.17E-23 4.16E-23 4.66E-23 9.17E-23 3.62E-23 5.56E-23 1.40E-23
27677 7.04E-23 7.34E-23 5.95E-23 7.03E-23 7.43E-23 3.25E-23 4.98E-23 2.62E-23
27678 4.37E-23 4.27E-23 8.72E-23 6.33E-23 7.64E-23 5.91E-23
27679
27680 Non-SCF iterations; k pt # 3 k= -0.12500 -0.12500 0.12500 band residuals:
27681 3.00E-23 4.05E-23 6.56E-23 8.92E-23 6.82E-23 5.55E-23 6.85E-23 9.43E-23
27682 3.65E-23 2.16E-23 1.85E-23 8.50E-23 4.18E-23 6.00E-23 8.21E-23 7.09E-23
27683 8.30E-23 3.79E-23 9.51E-23 3.87E-23 3.41E-23 6.42E-09
27684
27685 Non-SCF iterations; k pt # 4 k= -0.12500 0.50000 0.00000 band residuals:
27686 4.31E-23 4.34E-23 4.06E-23 6.53E-23 5.51E-23 3.51E-23 1.85E-23 2.57E-23
27687 8.38E-23 8.01E-23 1.04E-23 4.13E-23 8.43E-23 2.85E-23 2.50E-23 3.45E-23
27688 9.49E-23 5.33E-23 1.73E-23 6.61E-23 3.99E-23 5.91E-23
27689
27690 Non-SCF iterations; k pt # 5 k= -0.25000 -0.37500 0.00000 band residuals:
27691 5.93E-23 4.51E-23 6.69E-23 1.44E-23 8.13E-23 4.86E-23 9.42E-23 3.72E-23
27692 3.85E-23 6.84E-23 5.83E-23 9.26E-23 1.57E-23 4.31E-23 7.81E-23 1.71E-23
27693 2.37E-23 5.25E-23 3.77E-23 4.08E-23 6.30E-23 9.72E-15
27694
27695 Non-SCF iterations; k pt # 6 k= -0.12500 -0.37500 0.12500 band residuals:
27696 4.37E-23 8.19E-23 5.09E-23 4.71E-23 4.59E-23 3.70E-23 5.04E-23 3.29E-23
27697 9.90E-23 3.67E-23 4.43E-23 2.64E-23 6.06E-23 5.59E-23 4.46E-23 2.85E-23
27698 8.37E-23 5.52E-23 6.27E-23 3.29E-23 5.87E-23 1.50E-21
27699
27700 Non-SCF iterations; k pt # 7 k= -0.37500 -0.25000 0.00000 band residuals:
27701 4.45E-23 4.30E-23 7.09E-23 3.57E-23 8.14E-23 8.14E-23 1.75E-23 5.57E-23
27702 1.29E-23 2.81E-23 2.23E-23 4.81E-23 9.96E-23 4.85E-23 9.15E-23 4.56E-23
27703 6.65E-23 5.55E-23 4.43E-23 9.47E-23 8.35E-17 5.42E-07
27704
27705 Non-SCF iterations; k pt # 8 k= -0.25000 -0.25000 0.12500 band residuals:
27706 4.92E-23 8.76E-23 3.59E-23 1.53E-23 2.43E-23 2.71E-23 8.37E-23 3.42E-23
27707 8.38E-23 8.30E-23 9.05E-23 5.55E-23 5.77E-23 5.67E-23 5.31E-23 2.90E-23
27708 2.28E-23 7.33E-23 5.79E-23 8.29E-23 6.09E-23 1.83E-10
27709
27710 Non-SCF iterations; k pt # 9 k= -0.12500 -0.25000 0.25000 band residuals:
27711 4.02E-23 7.11E-23 9.98E-23 6.77E-23 3.76E-23 7.92E-23 9.97E-23 2.65E-23
27712 2.29E-23 4.74E-23 5.59E-23 5.40E-23 7.49E-23 1.35E-23 3.18E-23 8.97E-23
27713 1.31E-23 7.45E-23 7.90E-23 4.93E-23 5.96E-23 9.63E-23
Non-SCF iterations; k pt # 10 k= 0.50000 -0.12500 0.00000 band residuals:
27716 4.70E-23 5.34E-23 2.91E-23 3.75E-23 3.72E-23 2.02E-23 1.43E-23 4.05E-23
27717 3.88E-23 5.04E-23 7.32E-23 9.34E-24 2.35E-23 8.90E-23 4.48E-23 1.56E-23
27718 8.81E-23 8.75E-23 3.90E-23 9.33E-23 4.57E-23 8.94E-23
27719
27720 Non-SCF iterations; k pt # 11 k= -0.37500 -0.12500 0.12500 band residuals:
27721 6.87E-23 2.18E-23 4.74E-23 2.34E-23 4.29E-23 3.36E-23 4.73E-23 2.88E-23
27722 9.16E-23 7.80E-23 5.87E-23 1.70E-23 2.48E-23 1.63E-23 3.89E-23 5.59E-23
27723 8.25E-23 3.47E-23 7.00E-23 1.99E-23 5.38E-23 7.06E-23
27724
27725 Non-SCF iterations; k pt # 12 k= -0.25000 -0.12500 0.25000 band residuals:
27726 8.95E-23 7.48E-23 2.55E-23 1.36E-23 7.36E-23 7.39E-23 3.54E-23 7.56E-23
27727 3.27E-23 2.54E-23 2.60E-23 6.19E-23 4.50E-23 3.97E-23 8.59E-23 2.96E-23
27728 3.00E-23 3.34E-23 5.64E-23 5.78E-23 3.85E-23 1.53E-15
27729
27730 Non-SCF iterations; k pt # 13 k= -0.12500 -0.12500 0.37500 band residuals:
27731 4.18E-23 8.06E-23 1.51E-23 5.31E-23 5.68E-23 9.72E-23 3.72E-23 1.90E-23
27732 9.01E-23 8.67E-23 7.34E-23 3.41E-23 7.99E-23 2.06E-23 9.04E-23 1.66E-23
27733 5.44E-23 3.20E-23 4.91E-23 4.81E-23 3.85E-23 6.21E-23
27734
27735 Non-SCF iterations; k pt # 14 k= -0.12500 0.25000 0.00000 band residuals:
27736 4.63E-23 3.33E-23 4.07E-23 2.27E-23 2.91E-23 4.88E-23 9.39E-23 3.49E-23
27737 4.43E-23 3.83E-23 1.90E-23 5.88E-23 3.50E-23 2.48E-23 2.32E-23 8.81E-23
27738 4.61E-23 6.15E-23 9.29E-23 4.42E-23 6.92E-23 7.28E-23
27739
27740 Non-SCF iterations; k pt # 15 k= -0.25000 0.37500 0.00000 band residuals:
27741 8.14E-23 3.73E-23 2.80E-23 3.57E-23 7.15E-23 3.04E-23 5.05E-23 4.85E-23
27742 2.97E-23 3.80E-23 6.96E-23 6.29E-23 8.65E-23 2.45E-23 7.74E-23 8.60E-23
27743 8.95E-23 7.88E-23 2.36E-23 9.52E-23 6.88E-17 1.04E-07
27744
27745 Non-SCF iterations; k pt # 16 k= -0.12500 0.37500 0.12500 band residuals:
27746 7.58E-23 5.23E-23 9.07E-23 4.26E-23 5.38E-23 3.59E-23 2.41E-23 2.09E-23
27747 5.56E-23 3.43E-23 2.79E-23 5.13E-23 3.53E-23 2.53E-23 2.44E-23 1.25E-23
27748 4.82E-23 4.27E-23 1.94E-23 5.85E-23 6.44E-23 3.80E-23
27749
27750 Non-SCF iterations; k pt # 17 k= -0.37500 0.50000 0.00000 band residuals:
27751 2.03E-23 3.32E-23 7.47E-23 2.62E-23 5.01E-23 3.30E-23 5.24E-23 2.36E-23
27752 2.39E-23 6.60E-23 3.61E-23 1.81E-23 3.68E-23 7.19E-23 4.76E-23 2.02E-23
27753 5.45E-23 7.10E-23 2.80E-23 8.47E-23 1.50E-21 1.67E-08
27754
27755 Non-SCF iterations; k pt # 18 k= -0.25000 0.50000 0.12500 band residuals:
27756 3.11E-23 7.17E-23 1.48E-23 2.71E-23 2.20E-23 5.29E-23 6.95E-23 2.22E-23
27757 2.86E-23 8.63E-23 1.49E-23 1.84E-23 2.86E-23 3.43E-23 4.26E-23 3.12E-23
27758 4.17E-23 9.43E-23 4.57E-23 6.12E-23 6.85E-23 4.22E-04
Non-SCF iterations; k pt # 19 k= -0.12500 0.50000 0.25000 band residuals:
27761 7.13E-23 6.99E-23 9.08E-23 3.06E-23 9.19E-23 3.56E-23 2.82E-23 1.73E-23
27762 2.20E-23 9.63E-23 3.03E-23 3.66E-23 2.33E-23 3.98E-23 4.66E-23 6.48E-23
27763 4.27E-23 7.52E-23 8.85E-23 7.05E-23 8.93E-23 7.76E-23
27764
27765 Non-SCF iterations; k pt # 20 k= 0.50000 -0.37500 0.00000 band residuals:
27766 2.80E-23 1.47E-23 6.16E-23 4.21E-23 2.81E-23 5.88E-23 2.42E-23 1.98E-23
27767 1.54E-23 5.76E-23 3.05E-23 2.90E-23 7.28E-23 6.20E-23 4.98E-23 3.14E-23
27768 8.19E-23 4.67E-23 9.20E-23 2.39E-23 8.16E-23 3.19E-06
27769
27770 Non-SCF iterations; k pt # 21 k= -0.37500 -0.37500 0.12500 band residuals:
27771 3.03E-23 9.76E-23 6.55E-23 9.67E-23 6.41E-23 3.02E-23 1.97E-23 1.77E-23
27772 4.51E-23 9.69E-23 2.65E-23 7.88E-23 2.85E-23 3.08E-23 2.79E-23 7.39E-23
27773 2.46E-23 5.68E-23 1.91E-23 4.29E-23 2.31E-23 2.71E-17
27774
27775 Non-SCF iterations; k pt # 22 k= -0.25000 -0.37500 0.25000 band residuals:
27776 9.56E-23 6.29E-23 3.97E-23 1.92E-23 8.43E-23 7.49E-23 5.27E-23 4.13E-23
27777 3.22E-23 2.77E-23 2.90E-23 5.33E-23 1.45E-23 5.53E-23 5.51E-23 8.72E-23
27778 8.33E-23 5.86E-23 4.42E-23 7.77E-23 1.06E-20 2.33E-14
27779
27780 Non-SCF iterations; k pt # 23 k= -0.12500 -0.37500 0.37500 band residuals:
27781 6.08E-23 8.31E-23 5.55E-23 3.17E-23 4.59E-23 3.19E-23 5.30E-23 1.99E-23
27782 3.75E-23 3.28E-23 3.05E-23 2.32E-23 1.95E-23 3.34E-23 5.15E-23 5.59E-23
27783 8.72E-23 6.18E-23 4.72E-23 3.87E-23 4.82E-23 5.65E-23
27784
27785 Non-SCF iterations; k pt # 24 k= 0.37500 -0.25000 0.00000 band residuals:
27786 2.26E-23 3.21E-23 2.45E-23 4.20E-23 8.82E-23 3.20E-23 5.19E-23 2.49E-23
27787 2.04E-23 1.56E-23 1.84E-23 3.11E-23 4.17E-23 1.04E-23 1.49E-23 6.60E-23
27788 7.11E-23 6.89E-23 6.74E-23 5.63E-23 8.90E-23 3.31E-15
27789
27790 Non-SCF iterations; k pt # 25 k= 0.50000 -0.25000 0.12500 band residuals:
27791 5.00E-23 6.54E-23 2.71E-23 4.19E-23 2.98E-23 7.48E-23 2.17E-23 1.91E-23
27792 2.51E-23 2.23E-23 3.91E-23 8.88E-23 5.71E-23 7.63E-23 7.60E-23 3.13E-23
27793 3.09E-23 7.15E-23 4.84E-23 3.91E-23 7.83E-23 3.55E-04
27794
27795 Non-SCF iterations; k pt # 26 k= -0.37500 -0.25000 0.25000 band residuals:
27796 8.73E-23 4.84E-23 6.17E-23 2.44E-23 5.98E-23 2.50E-23 5.09E-23 2.87E-23
27797 1.33E-23 7.39E-23 3.26E-23 2.05E-23 5.50E-23 4.02E-23 3.06E-23 8.39E-23
27798 9.23E-23 4.38E-23 2.28E-23 7.85E-23 6.01E-23 7.77E-23
27799
- [abinit-forum] D/DK pertubation non-scf convergence, Timothy Mason, 03/17/2009
- Re: [abinit-forum] D/DK pertubation non-scf convergence, Josef Zwanziger, 03/17/2009
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